3-[(5-bromothiophen-3-yl)methylamino]benzonitrile

C12H9BrN2S — CID 43646973

IUPAC3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H9BrN2S/c13-12-5-10(8-16-12)7-15-11-3-1-2-9(4-11)6-14/h1-5,8,15H,7H2
InChIKeyWBBMRSYEFNJHGS-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.99
Rot. Bonds3

About 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile

3-[(5-bromothiophen-3-yl)methylamino]benzonitrile (PubChem CID 43646973) has the molecular formula C12H9BrN2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
PubChem CID43646973
Molecular FormulaC12H9BrN2S
Molecular Weight293.19 g/mol
Exact Mass291.97
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H9BrN2S/c13-12-5-10(8-16-12)7-15-11-3-1-2-9(4-11)6-14/h1-5,8,15H,7H2
InChIKeyWBBMRSYEFNJHGS-UHFFFAOYSA-N
XLogP3.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
CID 43727058
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
CID 43740019
3-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60689652
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile (CID 43646973) is 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile is N#Cc1cccc(NCc2csc(Br)c2)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile?
The InChIKey is WBBMRSYEFNJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2S/c13-12-5-10(8-16-12)7-15-11-3-1-2-9(4-11)6-14/h1-5,8,15H,7H2.
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile?
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile has a molecular weight of 293.19 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 43646973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).